4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

C19H16F2N2OS2 — CID 95044284

IUPAC4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESC[C@H](SCc1csc(-c2ccc(C(N)=O)cc2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N2OS2/c1-11(14-6-7-16(20)17(21)8-14)25-9-15-10-26-19(23-15)13-4-2-12(3-5-13)18(22)24/h2-8,10-11H,9H2,1H3,(H2,22,24)/t11-/m0/s1
InChIKeyMMHDRJXNGLHHQT-NSHDSACASA-N
MW390.48 g/mol
LogP5.18
Rot. Bonds6

About 4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 95044284) has the molecular formula C19H16F2N2OS2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID95044284
Molecular FormulaC19H16F2N2OS2
Molecular Weight390.48 g/mol
Exact Mass390.07
IUPAC Name4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
SMILESC[C@H](SCc1csc(-c2ccc(C(N)=O)cc2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H16F2N2OS2/c1-11(14-6-7-16(20)17(21)8-14)25-9-15-10-26-19(23-15)13-4-2-12(3-5-13)18(22)24/h2-8,10-11H,9H2,1H3,(H2,22,24)/t11-/m0/s1
InChIKeyMMHDRJXNGLHHQT-NSHDSACASA-N
XLogP5.18
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide (CID 95044284) is 4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is C[C@H](SCc1csc(-c2ccc(C(N)=O)cc2)n1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is MMHDRJXNGLHHQT-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F2N2OS2/c1-11(14-6-7-16(20)17(21)8-14)25-9-15-10-26-19(23-15)13-4-2-12(3-5-13)18(22)24/h2-8,10-11H,9H2,1H3,(H2,22,24)/t11-/m0/s1.
What are the key properties of 4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide?
4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 390.48 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 95044284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).